2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole

C34H18N4O2S2 — CID 141026433

IUPAC2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3c(-c4nc5ccccc5o4)ccc(-c4cccc5snnc45)c3-c3nc4ccccc4s3)cc2c1
InChIInChI=1S/C34H18N4O2S2/c1-4-12-25-19(8-1)18-27(39-25)30-22(33-35-23-10-2-5-13-26(23)40-33)17-16-20(21-9-7-15-29-32(21)37-38-42-29)31(30)34-36-24-11-3-6-14-28(24)41-34/h1-18H
InChIKeyGNDIAXCLYVQXAG-UHFFFAOYSA-N
MW578.68 g/mol
LogP9.86
Rot. Bonds4

About 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole

2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 141026433) has the molecular formula C34H18N4O2S2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole
PubChem CID141026433
Molecular FormulaC34H18N4O2S2
Molecular Weight578.68 g/mol
Exact Mass578.09
IUPAC Name2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3c(-c4nc5ccccc5o4)ccc(-c4cccc5snnc45)c3-c3nc4ccccc4s3)cc2c1
InChIInChI=1S/C34H18N4O2S2/c1-4-12-25-19(8-1)18-27(39-25)30-22(33-35-23-10-2-5-13-26(23)40-33)17-16-20(21-9-7-15-29-32(21)37-38-42-29)31(30)34-36-24-11-3-6-14-28(24)41-34/h1-18H
InChIKeyGNDIAXCLYVQXAG-UHFFFAOYSA-N
XLogP9.86
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366211
2-[6-(1,3-Benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645285
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-fluoronaphthalen-2-yl)naphthalen-2-amine
CID 164939167
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine
CID 165150275
6-N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine
CID 169040078
5-Cyclohexyl-2-[5-[5-[10-[5-[5-(6-cyclohexyl-1,3-benzothiazol-2-yl)thiophen-2-yl]thiophen-2-yl]anthracen-9-yl]thiophen-2-yl]thiophen-2-yl]-1,3-benzoxazole
CID 22960175
2-[6-(1,3-Benzothiazol-2-yl)pyren-1-yl]-1,3-benzoxazole
CID 57610601
2-Methyl-5-[2-[4-[4-[6-[4-(4-methylphenyl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole
CID 57957980
2-[6-(5,6-Dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole
CID 58028232
2-[4,8-Dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole
CID 58028244
2-[2,5-Dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole
CID 58028251
6-Phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 58028252

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole (CID 141026433) is 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3c(-c4nc5ccccc5o4)ccc(-c4cccc5snnc45)c3-c3nc4ccccc4s3)cc2c1.
What is the InChIKey of 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is GNDIAXCLYVQXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N4O2S2/c1-4-12-25-19(8-1)18-27(39-25)30-22(33-35-23-10-2-5-13-26(23)40-33)17-16-20(21-9-7-15-29-32(21)37-38-42-29)31(30)34-36-24-11-3-6-14-28(24)41-34/h1-18H.
What are the key properties of 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole?
2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 578.68 g/mol, XLogP of 9.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-2-yl)-4-(1,2,3-benzothiadiazol-4-yl)-3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141026433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).